N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 670225
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(CCc1cnn(c1)C)C)c([nH]2)C
• InChI: InChI=1S/C20H26N4O/c1-13-8-14(2)20-18(9-13)17(15(3)22-20)10-19(25)23(4)7-6-16-11-21-24(5)12-16/h8-9,11-12,22H,6-7,10H2,1-5H3
• InChIKey: ANYKMVUDBSLLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.017462
• LogD (pH = 7.4): 3.0175629
• Log P: 3.017564
• 摩尔折射率: 113.5708 cm^3
• 极化性: 39.412796 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5